2-[1-(cyclohex-3-en-1-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-6-methoxyphenol

• ChemBase编号: 637767
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12nc([nH]c1cnn2CC1CC=CCC1)c1c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)c1[nH]c2c(n1)n(nc2)CC1CCC=CC1
• InChI: InChI=1S/C18H20N4O2/c1-24-15-9-5-8-13(16(15)23)17-20-14-10-19-22(18(14)21-17)11-12-6-3-2-4-7-12/h2-3,5,8-10,12,23H,4,6-7,11H2,1H3,(H,20,21)
• InChIKey: FURDHSNEISHJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohex-3-en-1-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-6-methoxyphenol
• IUPAC传统名: 2-[1-(cyclohex-3-en-1-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-6-methoxyphenol
• 别名: 2-[1-(3-cyclohexen-1-ylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.740286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.999385
• LogD (pH = 7.4): 2.996145
• Log P: 3.0142722
• 摩尔折射率: 114.4813 cm^3
• 极化性: 36.02184 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.53
• LOG S: -4.58
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4